1-(1-ethylpiperidin-4-yl)-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 556174
• 分子式: C19H31N7
• 平均质量: 357.49634
• 单一同位素质量: 357.26409403
• SMILES: n1(c(nnc1C1CCN(C2CCN(CC2)CC)CC1)Cn1cncc1)C
• Canonical SMILES: CCN1CCC(CC1)N1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C19H31N7/c1-3-24-9-6-17(7-10-24)26-11-4-16(5-12-26)19-22-21-18(23(19)2)14-25-13-8-20-15-25/h8,13,15-17H,3-7,9-12,14H2,1-2H3
• InChIKey: GSKREZBTWZVDGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethylpiperidin-4-yl)-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(1-ethylpiperidin-4-yl)-4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1'-ethyl-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.7099504
• LogD (pH = 7.4): -2.6073549
• Log P: 0.014150447
• 摩尔折射率: 106.2835 cm^3
• 极化性: 39.80948 Å^3
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.08
• LOG S: -1.72
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 5